2024/12/12 by Yan Luo, Yan, Luo, J. Liu +9
Engineering · Physics and Astronomy · Materials Science · #Perovskite Materials and Applications #Advanced Condensed Matter Physics #Multiferroics and related materials
paper · pdf · doi:10.48550/arxiv.2412.08899
M\textbfOenes, as emerging MXenes-like materials, also have wide structural spaces and various chemical and physical properties. Using first-principles and high-throughput calculations, we have built an online library (\urlhttps://moenes.online) for M\textbfOenes family materials from basic summaries, mechanical, phonon and electron aspects, based on their structural diversities from 2 stoichiometric ratios, 11 early-transition metals, 4 typical functional groups and 4 oxygen group elements. Compared to MXenes, the main advantage of M\textbfOenes at present is that we have discovered 14 direct semiconductors, which greatly increases the number of direct semiconductors and the range of band gap values in the MXenes family. Among them, 1T-Ti2OF2 (\textbfO=O, S, Se) reveal tunable semiconducting features and strong light-harvesting ability ranging from the ultraviolet to the near-infrared region. Besides, 2H- and 1T-Y2TeO2 have a long carrier lifetime of 2.38 and 1.24 ns, originating from their spatially distinguished VBM and CBM states and long dephasing times. In addition, 2H-Zr2O(O)2 shows spin-valley coupling phenomena, and the valley spin splitting is apparent and robust in its conduction band (∼85 meV). Therefore, M\textbfOenes have a wealth of physical properties, not limited to those reported here, and future studies of these emerging M\textbfOenes are appealing.